N-(4-methoxyphenethyl)-tabernaemontanine

ID: ALA4761705

PubChem CID: 162659263

Max Phase: Preclinical

Molecular Formula: C30H36N2O4

Molecular Weight: 488.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H]1CN(C)[C@H]2Cc3c(n(CCc4ccc(OC)cc4)c4ccccc34)C(=O)C[C@H]1C2C(=O)OC

Standard InChI:  InChI=1S/C30H36N2O4/c1-5-20-18-31(2)26-16-24-22-8-6-7-9-25(22)32(15-14-19-10-12-21(35-3)13-11-19)29(24)27(33)17-23(20)28(26)30(34)36-4/h6-13,20,23,26,28H,5,14-18H2,1-4H3/t20-,23-,26+,28?/m1/s1

Standard InChI Key:  FFPOOZGFIFBTKA-PZXHPZAMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761705

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 488.63

Molecular Weight (Monoisotopic): 488.2675

AlogP: 4.77

#Rotatable Bonds: 6

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.58

CX LogP: 4.74

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: 0.49

References

1. Cardoso DSP,Kincses A,Nové M,Spengler G,Mulhovo S,Aires-de-Sousa J,Dos Santos DJVA,Ferreira MU.  (2021)  Alkylated monoterpene indole alkaloid derivatives as potent P-glycoprotein inhibitors in resistant cancer cells.,  210  [PMID:33189435] [10.1016/j.ejmech.2020.112985]

Source

Source(1):

• Scientific Literature